MMsINC Database Search


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MMsINC code: MMs02307299

Type: Tautomer
Formula: C₇H₈N₄S₂

SMILES:

S(CSC)c1ncnc2[nH]cnc12

InChI:

InChI=1/C7H8N4S2/c1-12-4-13-7-5-6(9-2-8-5)10-3-11-7/h2-3H,4H2,1H3,(H,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0203 kcal/mol

Physical Properties
Molecular Weight: 212.301 g/mol	logS: -3.50198	SlogP: 1.7655	Reactive groups: 0

Topological Properties
Globularity: 0.0849465	Sterimol/B1: 2.4943	Sterimol/B2: 3.12869	Sterimol/B3: 4.19712
Sterimol/B4: 5.48695	Sterimol/L: 12.1028

Surface and Volume Properties
Accessible surface: 392.759	Positive charged surface: 268.783	Negative charged surface: 123.976	Volume: 181.125
Hydrophobic surface: 209.257	Hydrophilic surface: 183.502

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02307298
NCID-ZINC01671297